4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide

C₂₅H₃₂F₂N₄O₅S — CID 176878818

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide (PubChem CID 176878818) has the molecular formula C₂₅H₃₂F₂N₄O₅S and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide
• PubChem CID: 176878818
• Molecular Formula: C₂₅H₃₂F₂N₄O₅S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
• InChI: InChI=1S/C25H32F2N4O5S/c1-3-21(20-9-7-18(15-28-20)35-16-17-5-6-17)36-22-10-8-19(23(26)24(22)27)25(32)29-37(33,34)31-13-11-30(4-2)12-14-31/h7-10,15,17,21H,3-6,11-14,16H2,1-2H3,(H,29,32)/t21-/m1/s1
• InChIKey: JAHDYLVIVLAJCI-OAQYLSRUSA-N
• XLogP: 3.29
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide?

The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide (CID 176878818) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide.

What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide?

The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1.

What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide?

The InChIKey is JAHDYLVIVLAJCI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32F2N4O5S/c1-3-21(20-9-7-18(15-28-20)35-16-17-5-6-17)36-22-10-8-19(23(26)24(22)27)25(32)29-37(33,34)31-13-11-30(4-2)12-14-31/h7-10,15,17,21H,3-6,11-14,16H2,1-2H3,(H,29,32)/t21-/m1/s1.

What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide?

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide has a molecular weight of 538.62 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-2,3-difluorobenzamide is sourced from PubChem (CID 176878818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176878818 — identifiers, structure, computed properties (public domain)

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